GENERAL INFO

Title: 000209985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -828.772557728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3054 0.8038 4.0624 5.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0476 -115.9782 -126.9175 3.4199 12.1690 -0.1457

JOB |

Energies

Energy Value Units
SCF Done: -828.772549094 Eh
Zero-point correction 0.376497 Eh
Thermal correction to Energy 0.398788 Eh
Thermal correction to Enthalpy 0.399732 Eh
Thermal correction to Gibbs Free Energy 0.321286 Eh
Sum of electronic and zero-point Energies -828.396052 Eh
Sum of electronic and thermal Energies -828.373761 Eh
Sum of electronic and thermal Enthalpies -828.372817 Eh
Sum of electronic and thermal Free Energies -828.451263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5353 -2.7312 -0.2226 5.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3080 -115.3169 -116.4365 15.5800 -1.5937 0.8304

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